methyl (2S,4R)-4-(4-bromo-2-phenylphenoxy)pyrrolidine-2-carboxylate

C18H18BrNO3 — CID 98006864

IUPACmethyl (2S,4R)-4-(4-bromo-2-phenylphenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2ccc(Br)cc2-c2ccccc2)CN1
InChIInChI=1S/C18H18BrNO3/c1-22-18(21)16-10-14(11-20-16)23-17-8-7-13(19)9-15(17)12-5-3-2-4-6-12/h2-9,14,16,20H,10-11H2,1H3/t14-,16+/m1/s1
InChIKeyHARAEFPIGYRMCW-ZBFHGGJFSA-N
MW376.25 g/mol
LogP3.40
Rot. Bonds4

About methyl (2S,4R)-4-(4-bromo-2-phenylphenoxy)pyrrolidine-2-carboxylate

methyl (2S,4R)-4-(4-bromo-2-phenylphenoxy)pyrrolidine-2-carboxylate (PubChem CID 98006864) has the molecular formula C18H18BrNO3 and a molecular weight of 376.25 g/mol. Its IUPAC name is methyl (2S,4R)-4-(4-bromo-2-phenylphenoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(4-bromo-2-phenylphenoxy)pyrrolidine-2-carboxylate
PubChem CID98006864
Molecular FormulaC18H18BrNO3
Molecular Weight376.25 g/mol
Exact Mass375.05
IUPAC Namemethyl (2S,4R)-4-(4-bromo-2-phenylphenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2ccc(Br)cc2-c2ccccc2)CN1
InChIInChI=1S/C18H18BrNO3/c1-22-18(21)16-10-14(11-20-16)23-17-8-7-13(19)9-15(17)12-5-3-2-4-6-12/h2-9,14,16,20H,10-11H2,1H3/t14-,16+/m1/s1
InChIKeyHARAEFPIGYRMCW-ZBFHGGJFSA-N
XLogP3.40
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-(4-bromo-2-phenylphenoxy)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-(4-bromo-2-phenylphenoxy)pyrrolidine-2-carboxylate (CID 98006864) is methyl (2S,4R)-4-(4-bromo-2-phenylphenoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-(4-bromo-2-phenylphenoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-(4-bromo-2-phenylphenoxy)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](Oc2ccc(Br)cc2-c2ccccc2)CN1.
What is the InChIKey of methyl (2S,4R)-4-(4-bromo-2-phenylphenoxy)pyrrolidine-2-carboxylate?
The InChIKey is HARAEFPIGYRMCW-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H18BrNO3/c1-22-18(21)16-10-14(11-20-16)23-17-8-7-13(19)9-15(17)12-5-3-2-4-6-12/h2-9,14,16,20H,10-11H2,1H3/t14-,16+/m1/s1.
What are the key properties of methyl (2S,4R)-4-(4-bromo-2-phenylphenoxy)pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-(4-bromo-2-phenylphenoxy)pyrrolidine-2-carboxylate has a molecular weight of 376.25 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-(4-bromo-2-phenylphenoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 98006864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).